[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite

C17H29BrNO5P — CID 160962088

IUPAC[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])OC(CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C
InChIInChI=1S/C17H29BrNO5P/c1-13-6-10-21-17(13)16(5-4-8-18)24-25(22-12-9-19-3)23-15-7-11-20-14(15)2/h13-17H,4-12H2,1-2H3/t13-,14+,15-,16?,17-,25?/m0/s1/i2D,10T,11T/t10-,11-,13+,14-,15+,16?,17+,25?/m1
InChIKeyPSXJLAWOSUKSOK-ZGJFRINCSA-N
MW443.32 g/mol
LogP4.33
Rot. Bonds12

About [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite

[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite (PubChem CID 160962088) has the molecular formula C17H29BrNO5P and a molecular weight of 443.32 g/mol. Its IUPAC name is [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite.

Molecular Properties

Compound Name[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite
PubChem CID160962088
Molecular FormulaC17H29BrNO5P
Molecular Weight443.32 g/mol
Exact Mass442.12
IUPAC Name[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite
SMILES[2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])OC(CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C
InChIInChI=1S/C17H29BrNO5P/c1-13-6-10-21-17(13)16(5-4-8-18)24-25(22-12-9-19-3)23-15-7-11-20-14(15)2/h13-17H,4-12H2,1-2H3/t13-,14+,15-,16?,17-,25?/m0/s1/i2D,10T,11T/t10-,11-,13+,14-,15+,16?,17+,25?/m1
InChIKeyPSXJLAWOSUKSOK-ZGJFRINCSA-N
XLogP4.33
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite?
The IUPAC name of [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite (CID 160962088) is [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite.
What is the SMILES notation for [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite?
The canonical SMILES for [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite is [2H]C[C@H]1O[C@H]([3H])C[C@@H]1OP(OCC[N+]#[C-])OC(CCCBr)[C@H]1O[C@H]([3H])C[C@@H]1C.
What is the InChIKey of [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite?
The InChIKey is PSXJLAWOSUKSOK-ZGJFRINCSA-N. The full InChI is InChI=1S/C17H29BrNO5P/c1-13-6-10-21-17(13)16(5-4-8-18)24-25(22-12-9-19-3)23-15-7-11-20-14(15)2/h13-17H,4-12H2,1-2H3/t13-,14+,15-,16?,17-,25?/m0/s1/i2D,10T,11T/t10-,11-,13+,14-,15+,16?,17+,25?/m1.
What are the key properties of [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite?
[4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite has a molecular weight of 443.32 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[(2S,3S,5R)-3-methyl-5-tritiooxolan-2-yl]butyl] [(2R,3S,5R)-2-(deuteriomethyl)-5-tritiooxolan-3-yl] 2-isocyanoethyl phosphite is sourced from PubChem (CID 160962088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).